2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one

C17H21FN4O4S — CID 146045412

IUPAC2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCN1C(=O)NCC12CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H21FN4O4S/c1-20-16(24)19-9-17(20)10-21(11-17)15(23)14-3-2-8-22(14)27(25,26)13-6-4-12(18)5-7-13/h4-7,14H,2-3,8-11H2,1H3,(H,19,24)
InChIKeyLSNWAOKABGWQIF-UHFFFAOYSA-N
MW396.44 g/mol
LogP0.21
Rot. Bonds3

About 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one

2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 146045412) has the molecular formula C17H21FN4O4S and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
PubChem CID146045412
Molecular FormulaC17H21FN4O4S
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCN1C(=O)NCC12CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C17H21FN4O4S/c1-20-16(24)19-9-17(20)10-21(11-17)15(23)14-3-2-8-22(14)27(25,26)13-6-4-12(18)5-7-13/h4-7,14H,2-3,8-11H2,1H3,(H,19,24)
InChIKeyLSNWAOKABGWQIF-UHFFFAOYSA-N
XLogP0.21
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one with MolForge

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Related Compounds

(3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 131657566
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
(2S)-1-(4-fluorophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 90935377
1-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]butane-1,3-dione
CID 90796084
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394932
(2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid;piperazine-1-carboxamide
CID 22876272
(2R)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboximidamide
CID 96560387
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27828098
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one (CID 146045412) is 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one is CN1C(=O)NCC12CN(C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one?
The InChIKey is LSNWAOKABGWQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4S/c1-20-16(24)19-9-17(20)10-21(11-17)15(23)14-3-2-8-22(14)27(25,26)13-6-4-12(18)5-7-13/h4-7,14H,2-3,8-11H2,1H3,(H,19,24).
What are the key properties of 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one?
2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 396.44 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 146045412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).